3-[(6-methylquinazolin-4-yl)amino]benzoic acid

C16H13N3O2 — CID 735129

IUPAC3-[(6-methylquinazolin-4-yl)amino]benzoic acid
SMILESCc1ccc2ncnc(Nc3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C16H13N3O2/c1-10-5-6-14-13(7-10)15(18-9-17-14)19-12-4-2-3-11(8-12)16(20)21/h2-9H,1H3,(H,20,21)(H,17,18,19)
InChIKeyGCEMMLDIYZUPDK-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.38
Rot. Bonds3

About 3-[(6-methylquinazolin-4-yl)amino]benzoic acid

3-[(6-methylquinazolin-4-yl)amino]benzoic acid (PubChem CID 735129) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(6-methylquinazolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(6-methylquinazolin-4-yl)amino]benzoic acid
PubChem CID735129
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-[(6-methylquinazolin-4-yl)amino]benzoic acid
SMILESCc1ccc2ncnc(Nc3cccc(C(=O)O)c3)c2c1
InChIInChI=1S/C16H13N3O2/c1-10-5-6-14-13(7-10)15(18-9-17-14)19-12-4-2-3-11(8-12)16(20)21/h2-9H,1H3,(H,20,21)(H,17,18,19)
InChIKeyGCEMMLDIYZUPDK-UHFFFAOYSA-N
XLogP3.38
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylquinazolin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(6-methylquinazolin-4-yl)amino]benzoic acid (CID 735129) is 3-[(6-methylquinazolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(6-methylquinazolin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(6-methylquinazolin-4-yl)amino]benzoic acid is Cc1ccc2ncnc(Nc3cccc(C(=O)O)c3)c2c1.
What is the InChIKey of 3-[(6-methylquinazolin-4-yl)amino]benzoic acid?
The InChIKey is GCEMMLDIYZUPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-10-5-6-14-13(7-10)15(18-9-17-14)19-12-4-2-3-11(8-12)16(20)21/h2-9H,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 3-[(6-methylquinazolin-4-yl)amino]benzoic acid?
3-[(6-methylquinazolin-4-yl)amino]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylquinazolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 735129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).